ChemSpider 2D Image | Trimethylsilyl 2-methyl-3,3-bis[(trimethylsilyl)oxy]acrylate | C13H30O4Si3

Trimethylsilyl 2-methyl-3,3-bis[(trimethylsilyl)oxy]acrylate

  • Molecular FormulaC13H30O4Si3
  • Average mass334.631 Da
  • Monoisotopic mass334.145172 Da
  • ChemSpider ID512882

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Méthyl-3,3-bis[(triméthylsilyl)oxy]acrylate de triméthylsilyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-3,3-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 2-methyl-3,3-bis[(trimethylsilyl)oxy]acrylate [ACD/IUPAC Name]
Trimethylsilyl-2-methyl-3,3-bis[(trimethylsilyl)oxy]acrylat [German] [ACD/IUPAC Name]
Methylmalonic acid, tris(trimethylsilyl)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 280.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 102.7±20.1 °C
Index of Refraction: 1.433
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3337.97
ACD/KOC (pH 5.5): 11579.87
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3337.97
ACD/KOC (pH 7.4): 11579.87
Polar Surface Area: 45 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 21.0±3.0 dyne/cm
Molar Volume: 359.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0063  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3763
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90536 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.372E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -0.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5882
   Biowin2 (Non-Linear Model)     :   0.1489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2793
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0404
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.877 Pa (0.00658 mm Hg)
  Log Koa (Koawin est  ): 5.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E-006 
       Octanol/air (Koa) model:  8.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  6.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9824 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.210 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9996
      Log Koc:  4.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.185 (BCF = 1531)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.00827 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.996  hours
    Half-Life from Model Lake :      175.2  hours   (7.299 days)

 Removal In Wastewater Treatment:
    Total removal:              89.40  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    63.98  percent
    Total to Air:               24.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.336           5.07         1000       
   Water     7.18            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  18.3            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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